3-iodo-5-[(2-methylsulfonylphenyl)sulfonylamino]indazole-1-carboxylic acid

C15H12IN3O6S2 — CID 68875328

IUPAC3-iodo-5-[(2-methylsulfonylphenyl)sulfonylamino]indazole-1-carboxylic acid
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1)c(I)nn2C(=O)O
InChIInChI=1S/C15H12IN3O6S2/c1-26(22,23)12-4-2-3-5-13(12)27(24,25)18-9-6-7-11-10(8-9)14(16)17-19(11)15(20)21/h2-8,18H,1H3,(H,20,21)
InChIKeyFLSKDLNRMBLSMQ-UHFFFAOYSA-N
MW521.31 g/mol
LogP2.37
Rot. Bonds4

About 3-iodo-5-[(2-methylsulfonylphenyl)sulfonylamino]indazole-1-carboxylic acid

3-iodo-5-[(2-methylsulfonylphenyl)sulfonylamino]indazole-1-carboxylic acid (PubChem CID 68875328) has the molecular formula C15H12IN3O6S2 and a molecular weight of 521.31 g/mol. Its IUPAC name is 3-iodo-5-[(2-methylsulfonylphenyl)sulfonylamino]indazole-1-carboxylic acid.

Molecular Properties

Compound Name3-iodo-5-[(2-methylsulfonylphenyl)sulfonylamino]indazole-1-carboxylic acid
PubChem CID68875328
Molecular FormulaC15H12IN3O6S2
Molecular Weight521.31 g/mol
Exact Mass520.92
IUPAC Name3-iodo-5-[(2-methylsulfonylphenyl)sulfonylamino]indazole-1-carboxylic acid
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1)c(I)nn2C(=O)O
InChIInChI=1S/C15H12IN3O6S2/c1-26(22,23)12-4-2-3-5-13(12)27(24,25)18-9-6-7-11-10(8-9)14(16)17-19(11)15(20)21/h2-8,18H,1H3,(H,20,21)
InChIKeyFLSKDLNRMBLSMQ-UHFFFAOYSA-N
XLogP2.37
TPSA135.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.31
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-iodo-5-[(2-methylsulfonylphenyl)sulfonylamino]indazole-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-tert-butylphenyl)-2-methylsulfonylbenzenesulfonamide
CID 55532477
N-[2-methoxy-4-[(2-methylsulfonylphenyl)sulfonylamino]phenyl]acetamide
CID 55901202
N-[2-[5-[(2-methylsulfonylphenyl)sulfonylamino]-1H-indazol-3-yl]phenyl]acetamide
CID 161073993
N-(4-ethylphenyl)-2-methylsulfonylbenzenesulfonamide
CID 86920060
3-iodo-5-nitroindazole-1-carboxylic acid
CID 68674037
N-(3,5-dichlorophenyl)-2-methylsulfonylbenzenesulfonamide
CID 55532986
N-[3-(furan-3-yl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide
CID 22567379
N-[3-[4-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide
CID 22567135
2-methylsulfonyl-N-[3-(4-phenoxyphenyl)-1H-indazol-5-yl]benzenesulfonamide
CID 22567097
2-methylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 55902750
N-[3-iodo-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide
CID 165127884
1-N,2-N-bis(4-methylphenyl)benzene-1,2-disulfonamide
CID 23387080

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-[(2-methylsulfonylphenyl)sulfonylamino]indazole-1-carboxylic acid?
The IUPAC name of 3-iodo-5-[(2-methylsulfonylphenyl)sulfonylamino]indazole-1-carboxylic acid (CID 68875328) is 3-iodo-5-[(2-methylsulfonylphenyl)sulfonylamino]indazole-1-carboxylic acid.
What is the SMILES notation for 3-iodo-5-[(2-methylsulfonylphenyl)sulfonylamino]indazole-1-carboxylic acid?
The canonical SMILES for 3-iodo-5-[(2-methylsulfonylphenyl)sulfonylamino]indazole-1-carboxylic acid is CS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1)c(I)nn2C(=O)O.
What is the InChIKey of 3-iodo-5-[(2-methylsulfonylphenyl)sulfonylamino]indazole-1-carboxylic acid?
The InChIKey is FLSKDLNRMBLSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN3O6S2/c1-26(22,23)12-4-2-3-5-13(12)27(24,25)18-9-6-7-11-10(8-9)14(16)17-19(11)15(20)21/h2-8,18H,1H3,(H,20,21).
What are the key properties of 3-iodo-5-[(2-methylsulfonylphenyl)sulfonylamino]indazole-1-carboxylic acid?
3-iodo-5-[(2-methylsulfonylphenyl)sulfonylamino]indazole-1-carboxylic acid has a molecular weight of 521.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-[(2-methylsulfonylphenyl)sulfonylamino]indazole-1-carboxylic acid is sourced from PubChem (CID 68875328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).